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#define | __CVERSION__ |
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static int | lyp_isgga (void) |
static int | lyp_read (const char *conf_line) |
static real | lyp_energy (const FunDensProp *dp) |
The LYP formulas are based on Miehlich et al. More... | |
static void | lyp_first (FunFirstFuncDrv *ds, real fac, const FunDensProp *dp) |
static void | lyp_second (FunSecondFuncDrv *ds, real fac, const FunDensProp *dp) |
static void | lyp_third (FunThirdFuncDrv *ds, real fac, const FunDensProp *dp) |
static void | lyp_fourth (FunFourthFuncDrv *ds, real fac, const FunDensProp *dp) |
Variables | |
Functional | LYPFunctional |
Implementation of LYP functional and its derivatives. (c) Pawel Salek, pawsa, oct 2001 Z. Rinkevicius modification for open-shell, general 5 variables formalism. @the ochem .kth .se
#define __CVERSION__ |
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The LYP formulas are based on Miehlich et al.
article (CPL 157, p. 200, 1989). The implementation works also for unrestricted case (which is more important than you think).
References A, B, EXP, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
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References FunThirdFuncDrv::df00001, FunFourthFuncDrv::df00001, FunThirdFuncDrv::df0001, FunFourthFuncDrv::df0001, FunThirdFuncDrv::df0002, FunFourthFuncDrv::df0002, FunThirdFuncDrv::df0010, FunFourthFuncDrv::df0010, FunThirdFuncDrv::df0020, FunFourthFuncDrv::df0020, FunThirdFuncDrv::df0100, FunFourthFuncDrv::df0100, FunThirdFuncDrv::df01001, FunFourthFuncDrv::df01001, FunThirdFuncDrv::df0101, FunFourthFuncDrv::df0101, FunThirdFuncDrv::df0102, FunFourthFuncDrv::df0102, FunThirdFuncDrv::df0110, FunFourthFuncDrv::df0110, FunThirdFuncDrv::df0120, FunFourthFuncDrv::df0120, FunThirdFuncDrv::df0200, FunFourthFuncDrv::df0200, FunThirdFuncDrv::df02001, FunFourthFuncDrv::df02001, FunThirdFuncDrv::df0201, FunFourthFuncDrv::df0201, FunFourthFuncDrv::df0202, FunThirdFuncDrv::df0210, FunFourthFuncDrv::df0210, FunFourthFuncDrv::df0220, FunThirdFuncDrv::df0300, FunFourthFuncDrv::df0300, FunFourthFuncDrv::df03001, FunFourthFuncDrv::df0301, FunFourthFuncDrv::df0310, FunFourthFuncDrv::df0400, FunThirdFuncDrv::df1000, FunFourthFuncDrv::df1000, FunThirdFuncDrv::df10001, FunFourthFuncDrv::df10001, FunThirdFuncDrv::df1001, FunFourthFuncDrv::df1001, FunThirdFuncDrv::df1002, FunFourthFuncDrv::df1002, FunThirdFuncDrv::df1010, FunFourthFuncDrv::df1010, FunThirdFuncDrv::df1020, FunFourthFuncDrv::df1020, FunThirdFuncDrv::df1100, FunFourthFuncDrv::df1100, FunThirdFuncDrv::df11001, FunFourthFuncDrv::df11001, FunThirdFuncDrv::df1101, FunFourthFuncDrv::df1101, FunFourthFuncDrv::df1102, FunThirdFuncDrv::df1110, FunFourthFuncDrv::df1110, FunFourthFuncDrv::df1120, FunThirdFuncDrv::df1200, FunFourthFuncDrv::df1200, FunFourthFuncDrv::df12001, FunFourthFuncDrv::df1201, FunFourthFuncDrv::df1210, FunFourthFuncDrv::df1300, FunThirdFuncDrv::df2000, FunFourthFuncDrv::df2000, FunThirdFuncDrv::df20001, FunFourthFuncDrv::df20001, FunThirdFuncDrv::df2001, FunFourthFuncDrv::df2001, FunFourthFuncDrv::df2002, FunThirdFuncDrv::df2010, FunFourthFuncDrv::df2010, FunFourthFuncDrv::df2020, FunThirdFuncDrv::df2100, FunFourthFuncDrv::df2100, FunFourthFuncDrv::df21001, FunFourthFuncDrv::df2101, FunFourthFuncDrv::df2110, FunFourthFuncDrv::df2200, FunThirdFuncDrv::df3000, FunFourthFuncDrv::df3000, FunFourthFuncDrv::df30001, FunFourthFuncDrv::df3001, FunFourthFuncDrv::df3010, FunFourthFuncDrv::df3100, FunFourthFuncDrv::df4000, drv3_clear(), EXP, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, LYPFunctional, POW, FunDensProp_::rhoa, FunDensProp_::rhob, and Functional_::third.
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References fun_set_hf_weight.
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References A, B, FunSecondFuncDrv::df00001, FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df01001, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0110, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df10001, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, EXP, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
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References A, B, FunThirdFuncDrv::df00001, FunThirdFuncDrv::df0001, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df01001, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0110, FunThirdFuncDrv::df0120, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df02001, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0210, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df10001, FunThirdFuncDrv::df1001, FunThirdFuncDrv::df1002, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df11001, FunThirdFuncDrv::df1101, FunThirdFuncDrv::df1110, FunThirdFuncDrv::df1200, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df20001, FunThirdFuncDrv::df2001, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df3000, EXP, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Functional LYPFunctional |
Referenced by b3lyp_read(), b3lypgauss_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), camb3lyp_read(), kt3_read(), lyp_fourth(), and olyp_read().